Literature DB >> 35145755

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxyphen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl-]sulfan-yl}acetic acid ethyl ester.

Elham A Al-Taifi1, Islam S Marae2, Yasser A El-Ossaily3, Shaaban K Mohamed4,5, Joel T Mague6, Mehmet Akkurt7, Etify A Bakhite2.   

Abstract

In the title mol-ecule, C25H28N2O5S, (alternative name ethyl 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxy-phen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfanyl}-acetate) the 4-meth-oxy-phenyl group is disposed on one side of the bicyclic core and the oxygen atoms of the hydroxyl and acetyl groups are disposed on the other side. In the crystal, a layered structure parallel to the ac plane is generated by O-H⋯O and C-H⋯O hydrogen bonds plus C-H⋯π(ring) inter-actions. © Al-Taifi et al. 2022.

Entities:  

Keywords:  C—H⋯π(ring); crystal structure; ethyl ester; hydrogen bond; tetra­hydro­iso­quinoline

Year:  2022        PMID: 35145755      PMCID: PMC8819445          DOI: 10.1107/S2056989022000378

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  20 in total

1.  Discovery of EBI-907: A highly potent and orally active B-Raf(V600E) inhibitor for the treatment of melanoma and associated cancers.

Authors:  Biao Lu; Hu Cao; Jingsong Cao; Song Huang; Qiyue Hu; Dong Liu; Ru Shen; Xiaodong Shen; Weikang Tao; Hong Wan; Dan Wang; Yinfa Yan; Liuqing Yang; Jiayin Zhang; Lei Zhang; Lianshan Zhang; Minsheng Zhang
Journal:  Bioorg Med Chem Lett       Date:  2015-12-24       Impact factor: 2.823

2.  Design, synthesis and molecular docking studies of novel N-benzenesulfonyl-1,2,3,4-tetrahydroisoquinoline-based triazoles with potential anticancer activity.

Authors:  Ratchanok Pingaew; Prasit Mandi; Chanin Nantasenamat; Supaluk Prachayasittikul; Somsak Ruchirawat; Virapong Prachayasittikul
Journal:  Eur J Med Chem       Date:  2014-05-06       Impact factor: 6.514

3.  1,2,3,4-Tetra-hydro-isoquinoline-2-sulfonamide.

Authors:  Radia Bouasla; Malika Berredjem; Nour-Eddine Aouf; Carole Barbey
Journal:  Acta Crystallogr Sect E Struct Rep Online       Date:  2008-01-11

4.  SHELXT - integrated space-group and crystal-structure determination.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A Found Adv       Date:  2015-01-01       Impact factor: 2.290

5.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172

6.  Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetra-hydro-isoquinolin-2-yl]-1,2-di-phenyl-ethanol.

Authors:  Karim Ben Ali; Pascal Retailleau
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2019-09-03

7.  Quantitative analysis of intermolecular interactions in orthorhombic rubrene.

Authors:  Venkatesha R Hathwar; Mattia Sist; Mads R V Jørgensen; Aref H Mamakhel; Xiaoping Wang; Christina M Hoffmann; Kunihisa Sugimoto; Jacob Overgaard; Bo Brummerstedt Iversen
Journal:  IUCrJ       Date:  2015-08-14       Impact factor: 4.769

8.  The Cambridge Structural Database.

Authors:  Colin R Groom; Ian J Bruno; Matthew P Lightfoot; Suzanna C Ward
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2016-04-01

9.  Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy-droxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl)sulfan-yl]-N-phenyl-acetamide.

Authors:  Elham A Al-Taifi; Islam S Maraei; Etify A Bakhite; Güneş Demirtas; Joel T Mague; Shaaban K Mohamed; Youssef Ramli
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2021-01-15
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